4-bromo-3-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]aniline

C11H10BrN3OS — CID 103011754

IUPAC4-bromo-3-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]aniline
SMILESNc1ccc(Br)c(Oc2nc(C3CC3)ns2)c1
InChIInChI=1S/C11H10BrN3OS/c12-8-4-3-7(13)5-9(8)16-11-14-10(15-17-11)6-1-2-6/h3-6H,1-2,13H2
InChIKeyQXOZGTMZPKIIQX-UHFFFAOYSA-N
MW312.19 g/mol
LogP3.55
Rot. Bonds3

About 4-bromo-3-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]aniline

4-bromo-3-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]aniline (PubChem CID 103011754) has the molecular formula C11H10BrN3OS and a molecular weight of 312.19 g/mol. Its IUPAC name is 4-bromo-3-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]aniline.

Molecular Properties

Compound Name4-bromo-3-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]aniline
PubChem CID103011754
Molecular FormulaC11H10BrN3OS
Molecular Weight312.19 g/mol
Exact Mass310.97
IUPAC Name4-bromo-3-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]aniline
SMILESNc1ccc(Br)c(Oc2nc(C3CC3)ns2)c1
InChIInChI=1S/C11H10BrN3OS/c12-8-4-3-7(13)5-9(8)16-11-14-10(15-17-11)6-1-2-6/h3-6H,1-2,13H2
InChIKeyQXOZGTMZPKIIQX-UHFFFAOYSA-N
XLogP3.55
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]aniline?
The IUPAC name of 4-bromo-3-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]aniline (CID 103011754) is 4-bromo-3-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]aniline.
What is the SMILES notation for 4-bromo-3-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]aniline?
The canonical SMILES for 4-bromo-3-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]aniline is Nc1ccc(Br)c(Oc2nc(C3CC3)ns2)c1.
What is the InChIKey of 4-bromo-3-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]aniline?
The InChIKey is QXOZGTMZPKIIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3OS/c12-8-4-3-7(13)5-9(8)16-11-14-10(15-17-11)6-1-2-6/h3-6H,1-2,13H2.
What are the key properties of 4-bromo-3-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]aniline?
4-bromo-3-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]aniline has a molecular weight of 312.19 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]aniline is sourced from PubChem (CID 103011754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).